• Example saccharides
• Example non-saccharides
• RCSB Ligand Expo entries
• Saccharide entries in Ligand Expo
• Saccharide fingerprints

Submission ID: BQ9
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.74

List of identified carbohydrate fragments:

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [25, 27, 26]
  Fragment all atoms: [25, 79, 80, 30, 84, 27, 83, 34, 26, 81, 82, 33]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [25, 27, 26, 33, 28]
  Fragment all atoms: [25, 79, 80, 30, 84, 27, 83, 34, 26, 81, 82, 33, 28, 23, 75, 76, 21, 71, 72, 31]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [25, 27, 34, 29]
  Fragment all atoms: [25, 79, 80, 30, 84, 27, 83, 26, 81, 82, 33, 34, 29, 24, 77, 78, 22, 73, 74, 32]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [26, 33, 28]
  Fragment all atoms: [26, 81, 82, 33, 28, 23, 75, 76, 21, 71, 72, 31]
  

• C₉H₁₄O₅
  Fragment probability: 0.67
  Fragment mass: 142.15210000000002
  Fragment main chain atoms: [28, 33, 26, 27, 34, 29]
  Fragment all atoms: [28, 23, 75, 76, 21, 71, 72, 31, 33, 26, 81, 82, 27, 83, 25, 79, 80, 30, 84, 34, 29, 24, 77, 78, 22, 73, 74, 32]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [5, 7]
  Fragment all atoms: [5, 45, 3, 41, 42, 1, 35, 36, 37, 7, 48, 9, 51, 52, 11, 55]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [11, 13]
  Fragment all atoms: [11, 55, 9, 51, 52, 7, 48, 13, 58, 14, 59, 60, 16, 63]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [16, 18]
  Fragment all atoms: [16, 63, 14, 59, 60, 13, 58, 18, 66, 20, 69, 70, 22, 73, 74]
  

Most similar ligands:

Citation:

• Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

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